2-[[4,7-bis[(2-hydroxyphenyl)methyl]-5-methyl-1,4,7-triazonan-1-yl]methyl]phenol

C28H35N3O3 — CID 167685812

IUPAC2-[[4,7-bis[(2-hydroxyphenyl)methyl]-5-methyl-1,4,7-triazonan-1-yl]methyl]phenol
SMILESCC1CN(Cc2ccccc2O)CCN(Cc2ccccc2O)CCN1Cc1ccccc1O
InChIInChI=1S/C28H35N3O3/c1-22-18-30(20-24-9-3-6-12-27(24)33)15-14-29(19-23-8-2-5-11-26(23)32)16-17-31(22)21-25-10-4-7-13-28(25)34/h2-13,22,32-34H,14-21H2,1H3
InChIKeySDHDGSNXCIFPDD-UHFFFAOYSA-N
MW461.61 g/mol
LogP4.01
Rot. Bonds6

About 2-[[4,7-bis[(2-hydroxyphenyl)methyl]-5-methyl-1,4,7-triazonan-1-yl]methyl]phenol

2-[[4,7-bis[(2-hydroxyphenyl)methyl]-5-methyl-1,4,7-triazonan-1-yl]methyl]phenol (PubChem CID 167685812) has the molecular formula C28H35N3O3 and a molecular weight of 461.61 g/mol. Its IUPAC name is 2-[[4,7-bis[(2-hydroxyphenyl)methyl]-5-methyl-1,4,7-triazonan-1-yl]methyl]phenol.

Molecular Properties

Compound Name2-[[4,7-bis[(2-hydroxyphenyl)methyl]-5-methyl-1,4,7-triazonan-1-yl]methyl]phenol
PubChem CID167685812
Molecular FormulaC28H35N3O3
Molecular Weight461.61 g/mol
Exact Mass461.27
IUPAC Name2-[[4,7-bis[(2-hydroxyphenyl)methyl]-5-methyl-1,4,7-triazonan-1-yl]methyl]phenol
SMILESCC1CN(Cc2ccccc2O)CCN(Cc2ccccc2O)CCN1Cc1ccccc1O
InChIInChI=1S/C28H35N3O3/c1-22-18-30(20-24-9-3-6-12-27(24)33)15-14-29(19-23-8-2-5-11-26(23)32)16-17-31(22)21-25-10-4-7-13-28(25)34/h2-13,22,32-34H,14-21H2,1H3
InChIKeySDHDGSNXCIFPDD-UHFFFAOYSA-N
XLogP4.01
TPSA70.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.61
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

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CID 82980898
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CID 63620144
2-[(3-ethylpyrrolidin-1-yl)methyl]phenol
CID 115884823
[4-[[4-[[4-(hydroxymethyl)phenyl]methyl]-3-methylpiperazin-1-yl]methyl]phenyl]methanol
CID 75517917
2-[(4,4-dimethylpiperidin-1-yl)methyl]phenol
CID 82979989
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)phenol
CID 82980243
2-[(3-propylpyrrolidin-1-yl)methyl]phenol
CID 115970486
3-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-2-fluorobenzenecarbothioamide
CID 107115581
2-(4-benzyl-3-methylpiperazin-1-yl)ethanethioamide
CID 131226911
2-[[2-(aminomethyl)-4-methylpiperazin-1-yl]methyl]phenol
CID 80505653
2-[[(3R)-3-aminopiperidin-1-yl]methyl]phenol
CID 24904442
2-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)phenol
CID 115313739

Frequently Asked Questions

What is the IUPAC name of 2-[[4,7-bis[(2-hydroxyphenyl)methyl]-5-methyl-1,4,7-triazonan-1-yl]methyl]phenol?
The IUPAC name of 2-[[4,7-bis[(2-hydroxyphenyl)methyl]-5-methyl-1,4,7-triazonan-1-yl]methyl]phenol (CID 167685812) is 2-[[4,7-bis[(2-hydroxyphenyl)methyl]-5-methyl-1,4,7-triazonan-1-yl]methyl]phenol.
What is the SMILES notation for 2-[[4,7-bis[(2-hydroxyphenyl)methyl]-5-methyl-1,4,7-triazonan-1-yl]methyl]phenol?
The canonical SMILES for 2-[[4,7-bis[(2-hydroxyphenyl)methyl]-5-methyl-1,4,7-triazonan-1-yl]methyl]phenol is CC1CN(Cc2ccccc2O)CCN(Cc2ccccc2O)CCN1Cc1ccccc1O.
What is the InChIKey of 2-[[4,7-bis[(2-hydroxyphenyl)methyl]-5-methyl-1,4,7-triazonan-1-yl]methyl]phenol?
The InChIKey is SDHDGSNXCIFPDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O3/c1-22-18-30(20-24-9-3-6-12-27(24)33)15-14-29(19-23-8-2-5-11-26(23)32)16-17-31(22)21-25-10-4-7-13-28(25)34/h2-13,22,32-34H,14-21H2,1H3.
What are the key properties of 2-[[4,7-bis[(2-hydroxyphenyl)methyl]-5-methyl-1,4,7-triazonan-1-yl]methyl]phenol?
2-[[4,7-bis[(2-hydroxyphenyl)methyl]-5-methyl-1,4,7-triazonan-1-yl]methyl]phenol has a molecular weight of 461.61 g/mol, XLogP of 4.01, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4,7-bis[(2-hydroxyphenyl)methyl]-5-methyl-1,4,7-triazonan-1-yl]methyl]phenol is sourced from PubChem (CID 167685812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).